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[ CAS No. 391248-14-9 ] {[proInfo.proName]}

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Chemical Structure| 391248-14-9
Chemical Structure| 391248-14-9
Structure of 391248-14-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 391248-14-9 ]

CAS No. :391248-14-9 MDL No. :MFCD02179398
Formula : C21H25ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XJPZHAOBBSZRGF-UHFFFAOYSA-N
M.W : 372.89 Pubchem ID :2756494
Synonyms :

Calculated chemistry of [ 391248-14-9 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.38
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 109.39
TPSA : 55.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.85
Log Po/w (WLOGP) : 4.03
Log Po/w (MLOGP) : 3.32
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.86

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.59
Solubility : 0.00961 mg/ml ; 0.0000258 mol/l
Class : Moderately soluble
Log S (Ali) : -4.71
Solubility : 0.00722 mg/ml ; 0.0000194 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.56
Solubility : 0.00103 mg/ml ; 0.00000276 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.88

Safety of [ 391248-14-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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